MMsINC Database Search


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MMsINC code: MMs00584153

Type: Neutral
Formula: C₁₅H₁₄BrNO₃

SMILES:

Brc1cc(ccc1OC)C(=O)Nc1ccc(OC)cc1

InChI:

InChI=1/C15H14BrNO3/c1-19-12-6-4-11(5-7-12)17-15(18)10-3-8-14(20-2)13(16)9-10/h3-9H,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1146 kcal/mol

Physical Properties
Molecular Weight: 336.185 g/mol	logS: -4.54602	SlogP: 3.7186	Reactive groups: 0

Topological Properties
Globularity: 0.0140015	Sterimol/B1: 2.401	Sterimol/B2: 2.8378	Sterimol/B3: 2.9395
Sterimol/B4: 6.28363	Sterimol/L: 18.2612

Surface and Volume Properties
Accessible surface: 535.246	Positive charged surface: 310.939	Negative charged surface: 224.307	Volume: 277.625
Hydrophobic surface: 484.373	Hydrophilic surface: 50.873

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.